Bronopol(52-51-7) IR2
Molecular FormulaC3H6BrNO4
Molecular Weight199.99
InChIInChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKey LVDKZNITIUWNER-UHFFFAOYSA-N
SmilesC(O)C(Br)([N+]([O-])=O)CO
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MassMS-NW-6821 2-bromo-2-nitro-1,3-propanediol C3H6BrNO4 (Mass of molecular ion: 199)
Source Temperature: 280 °C Sample Temperature: 190 °C Reservoir, 75 eV
12.0 1.1 13.0 1.3 14.0 4.6 15.0 17.4 16.0 1.0 17.0 5.0 18.0 21.5 19.0 18.6 25.0 2.3 26.0 20.2 27.0 63.0 28.0 22.8 29.0 81.5 30.0 59.8 31.0 100.0 32.0 1.2 38.0 2.2 39.0 3.9 40.0 3.0 41.0 2.4 42.0 14.3 43.0 53.9 44.0 24.1 45.0 7.7 46.0 5.0 47.0 2.6 48.0 1.7 53.0 1.6 54.0 8.2 55.0 11.3 56.0 6.0 57.0 5.4 58.0 1.5 71.0 1.8 72.0 13.4 73.0 3.1 74.0 1.1 79.0 6.0 80.0 10.2 81.0 6.1 82.0 9.6 90.0 4.7 93.0 5.6 94.0 1.3 95.0 5.0 102.0 2.9 104.0 1.6 105.0 54.2 106.0 5.0 107.0 76.2 108.0 4.1 109.0 26.8 111.0 1.2 121.0 2.6 122.0 10.1 123.0 34.3 124.0 10.2 125.0 31.5 134.0 4.7 135.0 39.1 136.0 6.0 137.0 37.8 138.0 1.5 139.0 1.3 141.0 1.1 151.0 13.9 152.0 4.1 153.0 13.7 154.0 4.2 169.0 22.7 171.0 22.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C3 H6 Br N O4 0.037 g : 0.5 ml DMSO-d6 2-bromo-2-nitro-1,3-propanediol 
Assign. Shift(ppm)
A 5.97 B *1 4.094 C *1 4.023
Hz ppm Int.2392.46 5.987 472 2386.35 5.972 1000 2380.37 5.957 492 1647.71 4.123 333 1641.72 4.108 337 1635.38 4.093 694 1629.27 4.077 671 1615.36 4.042 669 1609.13 4.027 675 1602.91 4.011 341 1596.80 3.996 332
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
